(3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one

C28H18F3N5O — CID 59272738

IUPAC(3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one
SMILESO=C1Nc2cc(-c3cccc(-c4nc(-c5cccc(C(F)(F)F)c5)n[nH]4)c3)ccc2/C1=C\c1ccc[nH]1
InChIInChI=1S/C28H18F3N5O/c29-28(30,31)20-7-2-6-19(13-20)26-34-25(35-36-26)18-5-1-4-16(12-18)17-9-10-22-23(15-21-8-3-11-32-21)27(37)33-24(22)14-17/h1-15,32H,(H,33,37)(H,34,35,36)/b23-15+
InChIKeyAHEJBOLABDDGIS-HZHRSRAPSA-N
MW497.48 g/mol
LogP6.65
Rot. Bonds4

About (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one

(3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one (PubChem CID 59272738) has the molecular formula C28H18F3N5O and a molecular weight of 497.48 g/mol. Its IUPAC name is (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one
PubChem CID59272738
Molecular FormulaC28H18F3N5O
Molecular Weight497.48 g/mol
Exact Mass497.15
IUPAC Name(3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one
SMILESO=C1Nc2cc(-c3cccc(-c4nc(-c5cccc(C(F)(F)F)c5)n[nH]4)c3)ccc2/C1=C\c1ccc[nH]1
InChIInChI=1S/C28H18F3N5O/c29-28(30,31)20-7-2-6-19(13-20)26-34-25(35-36-26)18-5-1-4-16(12-18)17-9-10-22-23(15-21-8-3-11-32-21)27(37)33-24(22)14-17/h1-15,32H,(H,33,37)(H,34,35,36)/b23-15+
InChIKeyAHEJBOLABDDGIS-HZHRSRAPSA-N
XLogP6.65
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one?
The IUPAC name of (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one (CID 59272738) is (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one?
The canonical SMILES for (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one is O=C1Nc2cc(-c3cccc(-c4nc(-c5cccc(C(F)(F)F)c5)n[nH]4)c3)ccc2/C1=C\c1ccc[nH]1.
What is the InChIKey of (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one?
The InChIKey is AHEJBOLABDDGIS-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H18F3N5O/c29-28(30,31)20-7-2-6-19(13-20)26-34-25(35-36-26)18-5-1-4-16(12-18)17-9-10-22-23(15-21-8-3-11-32-21)27(37)33-24(22)14-17/h1-15,32H,(H,33,37)(H,34,35,36)/b23-15+.
What are the key properties of (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one?
(3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one has a molecular weight of 497.48 g/mol, XLogP of 6.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1H-indol-2-one is sourced from PubChem (CID 59272738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).